PubChemLite - Pe-cer(d14:1/22:1(13z)) (C38H75N2O6P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)O

InChI

InChI=1S/C38H75N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-38(42)40-36(35-46-47(43,44)45-34-33-39)37(41)31-29-27-25-23-12-10-8-6-4-2/h15-16,29,31,36-37,41H,3-14,17-28,30,32-35,39H2,1-2H3,(H,40,42)(H,43,44)/b16-15-,31-29+/t36-,37+/m0/s1

InChIKey

WCSTVRHVTJCOOO-ZDZUMMNRSA-N

Compound name

2-aminoethyl [(E,2S,3R)-2-[[(Z)-docos-13-enoyl]amino]-3-hydroxytetradec-4-enyl] hydrogen phosphate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	687.54353	268.6
[M+Na]+	709.52547	272.6
[M-H]-	685.52897	260.6
[M+NH4]+	704.57007	268.2
[M+K]+	725.49941	272.7
[M+H-H2O]+	669.53351	256.2
[M+HCOO]-	731.53445	265.6
[M+CH3COO]-	745.55010	281.3
[M+Na-2H]-	707.51092	247.8
[M]+	686.53570	260.1
[M]-	686.53680	260.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

687.54353

268.6

[M+Na]+

709.52547

272.6

[M-H]-

685.52897

260.6

[M+NH4]+

704.57007

268.2

[M+K]+

725.49941

272.7

[M+H-H2O]+

669.53351

256.2

[M+HCOO]-

731.53445

265.6

[M+CH3COO]-

745.55010

281.3

[M+Na-2H]-

707.51092

247.8

[M]+

686.53570

260.1

[M]-

686.53680

260.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Pe-cer(d14:1/22:1(13z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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